N-(4-{[(4-bromophenyl)methyl]amino}phenyl)acetamide

• ChemBase ID: 259537
• Molecular Formular: C15H15BrN2O
• Molecular Mass: 319.1964
• Monoisotopic Mass: 318.03677511
• SMILES: C(=O)(Nc1ccc(NCc2ccc(Br)cc2)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NCc1ccc(cc1)Br
• InChI: InChI=1S/C15H15BrN2O/c1-11(19)18-15-8-6-14(7-9-15)17-10-12-2-4-13(16)5-3-12/h2-9,17H,10H2,1H3,(H,18,19)
• InChIKey: BGMOMMDRSYTTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(4-bromophenyl)methyl]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(4-bromophenyl)methyl]amino}phenyl)acetamide
• Synonyms: N-(4-{[(4-bromophenyl)methyl]amino}phenyl)acetamide

Database IDs

• MDL Number: MFCD11858083
• PubChem SID: 164315447
• PubChem CID: 22353704

CALCULATED PROPERTIES

• Acid pKa: 16.07587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1668692
• LogD (pH = 7.4): 3.1768315
• Log P: 3.17696
• Molar Refractivity: 83.3502 cm^3
• Polarizability: 30.49253 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%